Candidate_v1.6.1
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Last change
on this file was d93d2c, checked in by Frederik Heber <heber@…>, 9 years ago |
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FIX: Long-range forces were not added onto atom's forces.
- this was with highest level forces obtained from fragmentation for the
short-range interactions but not for the long-range interactions.
- TESTS: added additional tests to Fragmentation AnalyseFragmentationResults
to compare long-range forces written to tremolo file in the same way as is
already done with short-range.
- TESTFIX: Needed to re-calculate all Fragment result files, did for
short-range and both long-range versions. Energies slightly changed and thus
also derived values.
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Property mode
set to
100644
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File size:
771 bytes
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| 1 | level electron_longrange electron_shortrange mixed_longrange mixed_shortrange nuclei_longrange nuclei_shortrange total_longrange total_shortrange
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| 2 | 1 333.917727 155.3077689 -250.0017891 -189.0433893 166.8643059 134.4757626 0.7784545854 -88.30324707
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| 3 | 2 90.73561711 223.676718 -91.00245119 -257.811718 88.74830956 212.591752 -2.520975705 -79.35496597
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| 4 | 3 43.01111984 270.7480597 -42.9542695 -305.9481173 41.94530645 259.3947551 -0.952112703 -81.75341977
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| 5 | 4 18.58441657 294.566515 -18.30831643 -329.9840324 17.93308823 283.4069733 -0.09912805717 -81.9945765
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| 6 | 5 5.614531073 307.5230502 -5.452784327 -342.9401644 5.092858586 296.2472029 -0.1981789946 -82.11007563
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| 7 | 6 -2.273736754e-13 312.7992289 1.136868377e-13 -348.1417584 -1.278976924e-13 301.3400615 -1.278976924e-13 -82.14422629
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